ethyl 3-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]-4-piperidin-1-ylbenzoate

C40H58N6O11S — CID 15958690

About ethyl 3-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]-4-piperidin-1-ylbenzoate

ethyl 3-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]-4-piperidin-1-ylbenzoate (PubChem CID 15958690) has the molecular formula C40H58N6O11S and a molecular weight of 831.00 g/mol. Its IUPAC name is ethyl 3-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]-4-piperidin-1-ylbenzoate.

Molecular Properties

• Compound Name: ethyl 3-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]-4-piperidin-1-ylbenzoate
• PubChem CID: 15958690
• Molecular Formula: C40H58N6O11S
• Molecular Weight: 831.00 g/mol
• Exact Mass: 830.39
• IUPAC Name: ethyl 3-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]-4-piperidin-1-ylbenzoate
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cc(C(=O)OCC)ccc2N2CCCCC2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H58N6O11S/c1-9-25-22-40(25,35(50)44-58(53,54)27-15-16-27)43-32(47)30-21-26(23-46(30)33(48)31(38(3,4)5)42-37(52)57-39(6,7)8)56-36(51)41-28-20-24(34(49)55-10-2)14-17-29(28)45-18-12-11-13-19-45/h9,14,17,20,25-27,30-31H,1,10-13,15-16,18-19,21-23H2,2-8H3,(H,41,51)(H,42,52)(H,43,47)(H,44,50)/t25?,26-,30+,31-,40?/m1/s1
• InChIKey: KNPOXCDDPREOLR-AAEMCVKNSA-N
• XLogP: 3.98
• TPSA: 218.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.00
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]-4-piperidin-1-ylbenzoate?

The IUPAC name of ethyl 3-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]-4-piperidin-1-ylbenzoate (CID 15958690) is ethyl 3-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]-4-piperidin-1-ylbenzoate.

What is the SMILES notation for ethyl 3-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]-4-piperidin-1-ylbenzoate?

The canonical SMILES for ethyl 3-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]-4-piperidin-1-ylbenzoate is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cc(C(=O)OCC)ccc2N2CCCCC2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of ethyl 3-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]-4-piperidin-1-ylbenzoate?

The InChIKey is KNPOXCDDPREOLR-AAEMCVKNSA-N. The full InChI is InChI=1S/C40H58N6O11S/c1-9-25-22-40(25,35(50)44-58(53,54)27-15-16-27)43-32(47)30-21-26(23-46(30)33(48)31(38(3,4)5)42-37(52)57-39(6,7)8)56-36(51)41-28-20-24(34(49)55-10-2)14-17-29(28)45-18-12-11-13-19-45/h9,14,17,20,25-27,30-31H,1,10-13,15-16,18-19,21-23H2,2-8H3,(H,41,51)(H,42,52)(H,43,47)(H,44,50)/t25?,26-,30+,31-,40?/m1/s1.

What are the key properties of ethyl 3-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]-4-piperidin-1-ylbenzoate?

ethyl 3-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]-4-piperidin-1-ylbenzoate has a molecular weight of 831.00 g/mol, XLogP of 3.98, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 15958690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).